[
  {
    "molid": "mol9618",
    "smiles": "O=c1cnc2[nH]c(=O)ncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cnc2[nH]c(=O)ncc2[nH]1",
        "std_free_energy": -5.986652851104736,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1cnc2[nH]c(=O)ncc2[n-]1",
        "std_free_energy": -0.7443484663963318,
        "relative_population": 0.10421238605628647
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1ncc2[nH]c(=O)cnc2[n-]1",
        "std_free_energy": -2.895620822906494,
        "relative_population": 0.8957876139437135
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1cnc2[n-]c(=O)ncc2[n-]1",
        "std_free_energy": 5.325526237487793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.785,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.64,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.84,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.29,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.15,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]